USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 MET CE :methyl -148:sc= -0.0692 (180deg=-0.857) USER MOD Single : A 15 LYS NZ :NH3+ 155:sc= -0.08 (180deg=-0.55) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= -0.16 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 CYS SG : rot 140:sc= -1.14! USER MOD Single : A 28 LYS NZ :NH3+ -154:sc= -0.909 (180deg=-1.72!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -170:sc= 0 USER MOD Single : A 34 CYS SG : rot 91:sc= -1.45 USER MOD Single : A 39 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0316) USER MOD Single : A 40 GLN : amide:sc= -0.655 K(o=-0.66,f=-0.0034) USER MOD Single : A 46 HIS : no HD1:sc= -0.56 X(o=-0.56,f=-0.42) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 8.157 10.648 2.497 1.00 0.00 N ATOM 89 CA LYS A 10 6.813 10.900 3.005 1.00 0.00 C ATOM 90 C LYS A 10 5.849 11.207 1.864 1.00 0.00 C ATOM 91 O LYS A 10 4.717 10.724 1.850 1.00 0.00 O ATOM 92 CB LYS A 10 6.831 12.063 3.999 1.00 0.00 C ATOM 93 CG LYS A 10 5.547 12.201 4.798 1.00 0.00 C ATOM 94 CD LYS A 10 5.392 13.600 5.369 1.00 0.00 C ATOM 95 CE LYS A 10 3.942 13.906 5.712 1.00 0.00 C ATOM 96 NZ LYS A 10 3.736 15.349 6.015 1.00 0.00 N ATOM 0 HA LYS A 10 6.470 10.000 3.515 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.665 11.928 4.688 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.013 12.991 3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.694 11.971 4.160 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.543 11.473 5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.007 13.699 6.263 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.758 14.331 4.648 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.303 13.615 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.638 13.308 6.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.735 15.516 6.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.327 15.621 6.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.002 15.919 5.187 1.00 0.00 H new ATOM 110 N GLU A 11 6.305 12.011 0.910 1.00 0.00 N ATOM 111 CA GLU A 11 5.482 12.381 -0.236 1.00 0.00 C ATOM 112 C GLU A 11 4.753 11.163 -0.798 1.00 0.00 C ATOM 113 O GLU A 11 3.528 11.162 -0.925 1.00 0.00 O ATOM 114 CB GLU A 11 6.343 13.022 -1.326 1.00 0.00 C ATOM 115 CG GLU A 11 5.535 13.666 -2.440 1.00 0.00 C ATOM 116 CD GLU A 11 6.396 14.098 -3.611 1.00 0.00 C ATOM 117 OE1 GLU A 11 6.624 13.269 -4.516 1.00 0.00 O ATOM 118 OE2 GLU A 11 6.843 15.264 -3.621 1.00 0.00 O ATOM 0 H GLU A 11 7.240 12.419 0.907 1.00 0.00 H new ATOM 0 HA GLU A 11 4.739 13.104 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.986 13.776 -0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.996 12.262 -1.755 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.780 12.962 -2.789 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.005 14.532 -2.045 1.00 0.00 H new ATOM 125 N LEU A 12 5.516 10.128 -1.133 1.00 0.00 N ATOM 126 CA LEU A 12 4.944 8.903 -1.682 1.00 0.00 C ATOM 127 C LEU A 12 3.910 8.311 -0.731 1.00 0.00 C ATOM 128 O LEU A 12 2.854 7.841 -1.159 1.00 0.00 O ATOM 129 CB LEU A 12 6.048 7.880 -1.956 1.00 0.00 C ATOM 130 CG LEU A 12 6.990 8.202 -3.117 1.00 0.00 C ATOM 131 CD1 LEU A 12 6.232 8.196 -4.436 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.669 9.546 -2.896 1.00 0.00 C ATOM 0 H LEU A 12 6.531 10.112 -1.034 1.00 0.00 H new ATOM 0 HA LEU A 12 4.447 9.151 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.645 7.768 -1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.581 6.915 -2.151 1.00 0.00 H new ATOM 0 HG LEU A 12 7.760 7.432 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.918 8.427 -5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.793 7.212 -4.599 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.441 8.945 -4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.336 9.759 -3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.913 10.328 -2.826 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.245 9.515 -1.971 1.00 0.00 H new ATOM 144 N LEU A 13 4.218 8.337 0.561 1.00 0.00 N ATOM 145 CA LEU A 13 3.315 7.804 1.574 1.00 0.00 C ATOM 146 C LEU A 13 1.977 8.537 1.551 1.00 0.00 C ATOM 147 O LEU A 13 0.918 7.919 1.648 1.00 0.00 O ATOM 148 CB LEU A 13 3.948 7.919 2.962 1.00 0.00 C ATOM 149 CG LEU A 13 3.016 7.669 4.148 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.766 6.179 4.326 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.597 8.270 5.419 1.00 0.00 C ATOM 0 H LEU A 13 5.087 8.722 0.932 1.00 0.00 H new ATOM 0 HA LEU A 13 3.137 6.753 1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.776 7.213 3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.373 8.918 3.064 1.00 0.00 H new ATOM 0 HG LEU A 13 2.062 8.155 3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.101 6.021 5.175 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.305 5.777 3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.713 5.670 4.507 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.920 8.082 6.253 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.565 7.814 5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.723 9.345 5.289 1.00 0.00 H new ATOM 163 N MET A 14 2.035 9.859 1.419 1.00 0.00 N ATOM 164 CA MET A 14 0.828 10.676 1.379 1.00 0.00 C ATOM 165 C MET A 14 0.112 10.523 0.040 1.00 0.00 C ATOM 166 O MET A 14 -1.094 10.748 -0.060 1.00 0.00 O ATOM 167 CB MET A 14 1.173 12.146 1.620 1.00 0.00 C ATOM 168 CG MET A 14 1.140 12.545 3.087 1.00 0.00 C ATOM 169 SD MET A 14 1.008 14.328 3.319 1.00 0.00 S ATOM 170 CE MET A 14 2.515 14.885 2.526 1.00 0.00 C ATOM 0 H MET A 14 2.904 10.386 1.338 1.00 0.00 H new ATOM 0 HA MET A 14 0.161 10.333 2.170 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.166 12.348 1.219 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.472 12.771 1.066 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.296 12.056 3.574 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.044 12.185 3.578 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.880 15.781 3.027 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.270 14.101 2.588 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.313 15.112 1.479 1.00 0.00 H new ATOM 180 N LYS A 15 0.863 10.139 -0.987 1.00 0.00 N ATOM 181 CA LYS A 15 0.300 9.954 -2.319 1.00 0.00 C ATOM 182 C LYS A 15 -0.517 8.669 -2.392 1.00 0.00 C ATOM 183 O LYS A 15 -1.706 8.694 -2.712 1.00 0.00 O ATOM 184 CB LYS A 15 1.416 9.922 -3.366 1.00 0.00 C ATOM 185 CG LYS A 15 1.967 11.294 -3.711 1.00 0.00 C ATOM 186 CD LYS A 15 3.110 11.202 -4.708 1.00 0.00 C ATOM 187 CE LYS A 15 2.604 11.256 -6.142 1.00 0.00 C ATOM 188 NZ LYS A 15 1.991 12.574 -6.464 1.00 0.00 N ATOM 0 H LYS A 15 1.863 9.950 -0.922 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.361 10.795 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.229 9.295 -2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.037 9.453 -4.274 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.171 11.913 -4.125 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.314 11.786 -2.803 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.810 12.020 -4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.659 10.274 -4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.430 11.063 -6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.869 10.466 -6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.045 12.741 -7.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.995 12.576 -6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.504 13.327 -5.963 1.00 0.00 H new ATOM 202 N LEU A 16 0.127 7.546 -2.092 1.00 0.00 N ATOM 203 CA LEU A 16 -0.541 6.250 -2.121 1.00 0.00 C ATOM 204 C LEU A 16 -1.794 6.262 -1.250 1.00 0.00 C ATOM 205 O LEU A 16 -2.711 5.466 -1.453 1.00 0.00 O ATOM 206 CB LEU A 16 0.412 5.151 -1.648 1.00 0.00 C ATOM 207 CG LEU A 16 -0.172 3.740 -1.576 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.293 3.141 -2.969 1.00 0.00 C ATOM 209 CD2 LEU A 16 0.685 2.853 -0.685 1.00 0.00 C ATOM 0 H LEU A 16 1.111 7.507 -1.826 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.838 6.046 -3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.273 5.132 -2.316 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.782 5.420 -0.659 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.170 3.802 -1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.710 2.137 -2.898 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.948 3.764 -3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.693 3.092 -3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.254 1.852 -0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.695 2.797 -1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.720 3.273 0.320 1.00 0.00 H new ATOM 221 N ARG A 17 -1.825 7.172 -0.282 1.00 0.00 N ATOM 222 CA ARG A 17 -2.965 7.289 0.619 1.00 0.00 C ATOM 223 C ARG A 17 -4.226 7.681 -0.147 1.00 0.00 C ATOM 224 O ARG A 17 -5.274 7.053 0.001 1.00 0.00 O ATOM 225 CB ARG A 17 -2.676 8.321 1.710 1.00 0.00 C ATOM 226 CG ARG A 17 -3.378 8.029 3.026 1.00 0.00 C ATOM 227 CD ARG A 17 -3.589 9.298 3.838 1.00 0.00 C ATOM 228 NE ARG A 17 -4.766 9.207 4.699 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.168 10.188 5.499 1.00 0.00 C ATOM 230 NH1 ARG A 17 -4.492 11.327 5.549 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.249 10.030 6.252 1.00 0.00 N ATOM 0 H ARG A 17 -1.074 7.839 -0.102 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.131 6.317 1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.601 8.363 1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.980 9.306 1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.341 7.557 2.829 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.787 7.319 3.605 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.707 9.488 4.449 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.698 10.147 3.163 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.308 8.343 4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.660 11.452 4.972 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.804 12.078 6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.772 9.155 6.217 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.557 10.784 6.866 1.00 0.00 H new ATOM 245 N ARG A 18 -4.115 8.723 -0.964 1.00 0.00 N ATOM 246 CA ARG A 18 -5.246 9.200 -1.751 1.00 0.00 C ATOM 247 C ARG A 18 -5.478 8.306 -2.966 1.00 0.00 C ATOM 248 O ARG A 18 -6.301 8.613 -3.829 1.00 0.00 O ATOM 249 CB ARG A 18 -5.007 10.641 -2.205 1.00 0.00 C ATOM 250 CG ARG A 18 -3.959 10.771 -3.298 1.00 0.00 C ATOM 251 CD ARG A 18 -3.846 12.203 -3.795 1.00 0.00 C ATOM 252 NE ARG A 18 -3.298 13.095 -2.776 1.00 0.00 N ATOM 253 CZ ARG A 18 -2.958 14.357 -3.009 1.00 0.00 C ATOM 254 NH1 ARG A 18 -3.110 14.875 -4.221 1.00 0.00 N ATOM 255 NH2 ARG A 18 -2.466 15.105 -2.030 1.00 0.00 N ATOM 0 H ARG A 18 -3.254 9.253 -1.098 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.135 9.167 -1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.947 11.060 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.699 11.237 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.993 10.439 -2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.216 10.115 -4.130 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.211 12.230 -4.680 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.830 12.560 -4.098 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.169 12.728 -1.833 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.489 14.303 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.848 15.845 -4.398 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.348 14.711 -1.097 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.205 16.074 -2.211 1.00 0.00 H new ATOM 269 N LYS A 19 -4.748 7.197 -3.026 1.00 0.00 N ATOM 270 CA LYS A 19 -4.874 6.257 -4.134 1.00 0.00 C ATOM 271 C LYS A 19 -5.667 5.024 -3.713 1.00 0.00 C ATOM 272 O LYS A 19 -6.612 4.618 -4.391 1.00 0.00 O ATOM 273 CB LYS A 19 -3.490 5.839 -4.635 1.00 0.00 C ATOM 274 CG LYS A 19 -2.946 6.735 -5.734 1.00 0.00 C ATOM 275 CD LYS A 19 -2.665 8.138 -5.223 1.00 0.00 C ATOM 276 CE LYS A 19 -2.834 9.176 -6.321 1.00 0.00 C ATOM 277 NZ LYS A 19 -1.635 9.253 -7.201 1.00 0.00 N ATOM 0 H LYS A 19 -4.063 6.927 -2.320 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.411 6.755 -4.941 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.793 5.842 -3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.540 4.815 -5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.030 6.303 -6.136 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.663 6.782 -6.554 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.339 8.367 -4.397 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.650 8.186 -4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.710 8.930 -6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.019 10.152 -5.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.790 9.972 -7.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.803 9.512 -6.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.473 8.329 -7.649 1.00 0.00 H new ATOM 291 N THR A 20 -5.279 4.431 -2.588 1.00 0.00 N ATOM 292 CA THR A 20 -5.954 3.245 -2.076 1.00 0.00 C ATOM 293 C THR A 20 -6.839 3.588 -0.884 1.00 0.00 C ATOM 294 O THR A 20 -7.915 3.016 -0.713 1.00 0.00 O ATOM 295 CB THR A 20 -4.943 2.161 -1.656 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.145 2.632 -0.565 1.00 0.00 O ATOM 297 CG2 THR A 20 -4.043 1.780 -2.822 1.00 0.00 C ATOM 0 H THR A 20 -4.500 4.753 -2.014 1.00 0.00 H new ATOM 0 HA THR A 20 -6.574 2.859 -2.886 1.00 0.00 H new ATOM 0 HB THR A 20 -5.500 1.278 -1.343 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.506 1.937 -0.303 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.338 1.013 -2.502 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.651 1.394 -3.640 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.495 2.659 -3.161 1.00 0.00 H new ATOM 305 N GLY A 21 -6.380 4.525 -0.061 1.00 0.00 N ATOM 306 CA GLY A 21 -7.144 4.928 1.105 1.00 0.00 C ATOM 307 C GLY A 21 -6.574 4.368 2.393 1.00 0.00 C ATOM 308 O GLY A 21 -6.718 4.970 3.458 1.00 0.00 O ATOM 0 H GLY A 21 -5.492 5.013 -0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.165 6.016 1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.176 4.595 0.993 1.00 0.00 H new ATOM 312 N TYR A 22 -5.928 3.211 2.299 1.00 0.00 N ATOM 313 CA TYR A 22 -5.338 2.567 3.466 1.00 0.00 C ATOM 314 C TYR A 22 -4.637 3.589 4.356 1.00 0.00 C ATOM 315 O TYR A 22 -4.106 4.589 3.873 1.00 0.00 O ATOM 316 CB TYR A 22 -4.347 1.486 3.033 1.00 0.00 C ATOM 317 CG TYR A 22 -5.007 0.195 2.606 1.00 0.00 C ATOM 318 CD1 TYR A 22 -5.456 -0.723 3.547 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.184 -0.106 1.261 1.00 0.00 C ATOM 320 CE1 TYR A 22 -6.059 -1.905 3.161 1.00 0.00 C ATOM 321 CE2 TYR A 22 -5.787 -1.285 0.866 1.00 0.00 C ATOM 322 CZ TYR A 22 -6.223 -2.181 1.820 1.00 0.00 C ATOM 323 OH TYR A 22 -6.825 -3.356 1.432 1.00 0.00 O ATOM 0 H TYR A 22 -5.800 2.700 1.426 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.142 2.104 4.038 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.745 1.867 2.208 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.664 1.280 3.857 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.332 -0.509 4.598 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.844 0.594 0.511 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.400 -2.609 3.906 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.916 -1.504 -0.184 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.864 -3.396 0.454 1.00 0.00 H new ATOM 333 N SER A 23 -4.640 3.330 5.660 1.00 0.00 N ATOM 334 CA SER A 23 -4.007 4.227 6.619 1.00 0.00 C ATOM 335 C SER A 23 -2.512 4.354 6.340 1.00 0.00 C ATOM 336 O SER A 23 -1.887 3.433 5.814 1.00 0.00 O ATOM 337 CB SER A 23 -4.230 3.723 8.046 1.00 0.00 C ATOM 338 OG SER A 23 -5.612 3.570 8.322 1.00 0.00 O ATOM 0 H SER A 23 -5.074 2.506 6.076 1.00 0.00 H new ATOM 0 HA SER A 23 -4.463 5.211 6.514 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.721 2.769 8.182 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.789 4.423 8.756 1.00 0.00 H new ATOM 0 HG SER A 23 -5.728 3.245 9.239 1.00 0.00 H new ATOM 344 N PHE A 24 -1.945 5.501 6.697 1.00 0.00 N ATOM 345 CA PHE A 24 -0.524 5.750 6.486 1.00 0.00 C ATOM 346 C PHE A 24 0.295 4.492 6.759 1.00 0.00 C ATOM 347 O PHE A 24 0.976 3.977 5.872 1.00 0.00 O ATOM 348 CB PHE A 24 -0.044 6.890 7.387 1.00 0.00 C ATOM 349 CG PHE A 24 -0.521 8.244 6.945 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.787 8.692 7.283 1.00 0.00 C ATOM 351 CD2 PHE A 24 0.299 9.070 6.192 1.00 0.00 C ATOM 352 CE1 PHE A 24 -2.228 9.937 6.877 1.00 0.00 C ATOM 353 CE2 PHE A 24 -0.137 10.316 5.783 1.00 0.00 C ATOM 354 CZ PHE A 24 -1.402 10.751 6.127 1.00 0.00 C ATOM 0 H PHE A 24 -2.448 6.273 7.134 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.382 6.036 5.444 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.387 6.707 8.405 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.046 6.888 7.413 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.437 8.061 7.871 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.290 8.736 5.922 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.218 10.273 7.146 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.511 10.949 5.195 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.744 11.725 5.810 1.00 0.00 H new ATOM 364 N VAL A 25 0.224 4.003 7.993 1.00 0.00 N ATOM 365 CA VAL A 25 0.958 2.806 8.384 1.00 0.00 C ATOM 366 C VAL A 25 0.993 1.787 7.250 1.00 0.00 C ATOM 367 O VAL A 25 2.061 1.332 6.844 1.00 0.00 O ATOM 368 CB VAL A 25 0.336 2.148 9.630 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.031 0.832 9.943 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.405 3.093 10.821 1.00 0.00 C ATOM 0 H VAL A 25 -0.335 4.418 8.739 1.00 0.00 H new ATOM 0 HA VAL A 25 1.975 3.121 8.617 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.713 1.936 9.422 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.578 0.382 10.826 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.925 0.154 9.096 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.089 1.015 10.131 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.039 2.612 11.693 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.446 3.337 11.032 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.143 4.007 10.592 1.00 0.00 H new ATOM 380 N ASN A 26 -0.184 1.435 6.742 1.00 0.00 N ATOM 381 CA ASN A 26 -0.288 0.470 5.654 1.00 0.00 C ATOM 382 C ASN A 26 0.579 0.888 4.470 1.00 0.00 C ATOM 383 O ASN A 26 1.556 0.217 4.136 1.00 0.00 O ATOM 384 CB ASN A 26 -1.745 0.329 5.208 1.00 0.00 C ATOM 385 CG ASN A 26 -2.528 -0.629 6.085 1.00 0.00 C ATOM 386 OD1 ASN A 26 -2.363 -1.846 5.996 1.00 0.00 O ATOM 387 ND2 ASN A 26 -3.386 -0.082 6.938 1.00 0.00 N ATOM 0 H ASN A 26 -1.078 1.803 7.066 1.00 0.00 H new ATOM 0 HA ASN A 26 0.069 -0.493 6.020 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.224 1.308 5.226 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.774 -0.021 4.176 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.941 -0.676 7.554 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.490 0.932 6.977 1.00 0.00 H new ATOM 394 N CYS A 27 0.216 2.001 3.842 1.00 0.00 N ATOM 395 CA CYS A 27 0.961 2.509 2.696 1.00 0.00 C ATOM 396 C CYS A 27 2.464 2.407 2.935 1.00 0.00 C ATOM 397 O CYS A 27 3.217 1.989 2.055 1.00 0.00 O ATOM 398 CB CYS A 27 0.575 3.962 2.414 1.00 0.00 C ATOM 399 SG CYS A 27 -1.116 4.172 1.809 1.00 0.00 S ATOM 0 H CYS A 27 -0.589 2.568 4.107 1.00 0.00 H new ATOM 0 HA CYS A 27 0.707 1.898 1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.697 4.543 3.328 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.266 4.374 1.679 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.645 5.225 2.357 1.00 0.00 H new ATOM 405 N LYS A 28 2.895 2.793 4.131 1.00 0.00 N ATOM 406 CA LYS A 28 4.308 2.745 4.488 1.00 0.00 C ATOM 407 C LYS A 28 4.887 1.357 4.235 1.00 0.00 C ATOM 408 O LYS A 28 6.032 1.219 3.805 1.00 0.00 O ATOM 409 CB LYS A 28 4.497 3.129 5.958 1.00 0.00 C ATOM 410 CG LYS A 28 5.855 3.740 6.257 1.00 0.00 C ATOM 411 CD LYS A 28 5.808 4.627 7.489 1.00 0.00 C ATOM 412 CE LYS A 28 6.904 5.681 7.459 1.00 0.00 C ATOM 413 NZ LYS A 28 6.570 6.804 6.539 1.00 0.00 N ATOM 0 H LYS A 28 2.285 3.143 4.870 1.00 0.00 H new ATOM 0 HA LYS A 28 4.840 3.460 3.861 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.719 3.837 6.243 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.363 2.242 6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.587 2.946 6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.189 4.324 5.399 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.835 5.114 7.551 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.915 4.014 8.384 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.061 6.070 8.465 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.841 5.221 7.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.447 7.249 6.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.032 6.439 5.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.998 7.509 7.046 1.00 0.00 H new ATOM 427 N LYS A 29 4.088 0.330 4.504 1.00 0.00 N ATOM 428 CA LYS A 29 4.519 -1.048 4.304 1.00 0.00 C ATOM 429 C LYS A 29 4.573 -1.391 2.818 1.00 0.00 C ATOM 430 O LYS A 29 5.652 -1.545 2.247 1.00 0.00 O ATOM 431 CB LYS A 29 3.572 -2.010 5.025 1.00 0.00 C ATOM 432 CG LYS A 29 3.642 -3.436 4.506 1.00 0.00 C ATOM 433 CD LYS A 29 4.947 -4.109 4.899 1.00 0.00 C ATOM 434 CE LYS A 29 4.799 -5.622 4.953 1.00 0.00 C ATOM 435 NZ LYS A 29 6.042 -6.284 5.439 1.00 0.00 N ATOM 0 H LYS A 29 3.138 0.426 4.861 1.00 0.00 H new ATOM 0 HA LYS A 29 5.521 -1.153 4.720 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.807 -2.008 6.089 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.550 -1.645 4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.803 -4.009 4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.545 -3.434 3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.725 -3.844 4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.270 -3.739 5.872 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.968 -5.882 5.609 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.551 -5.998 3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.901 -7.314 5.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.830 -6.056 4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.265 -5.944 6.396 1.00 0.00 H new ATOM 449 N ALA A 30 3.403 -1.507 2.199 1.00 0.00 N ATOM 450 CA ALA A 30 3.319 -1.827 0.779 1.00 0.00 C ATOM 451 C ALA A 30 4.381 -1.077 -0.017 1.00 0.00 C ATOM 452 O ALA A 30 5.006 -1.637 -0.919 1.00 0.00 O ATOM 453 CB ALA A 30 1.931 -1.503 0.247 1.00 0.00 C ATOM 0 H ALA A 30 2.500 -1.384 2.658 1.00 0.00 H new ATOM 0 HA ALA A 30 3.502 -2.895 0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.882 -1.747 -0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.188 -2.089 0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.727 -0.441 0.385 1.00 0.00 H new ATOM 459 N LEU A 31 4.581 0.192 0.321 1.00 0.00 N ATOM 460 CA LEU A 31 5.568 1.020 -0.363 1.00 0.00 C ATOM 461 C LEU A 31 6.976 0.472 -0.156 1.00 0.00 C ATOM 462 O LEU A 31 7.810 0.521 -1.059 1.00 0.00 O ATOM 463 CB LEU A 31 5.491 2.462 0.141 1.00 0.00 C ATOM 464 CG LEU A 31 4.342 3.306 -0.412 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.177 4.581 0.400 1.00 0.00 C ATOM 466 CD2 LEU A 31 4.579 3.633 -1.880 1.00 0.00 C ATOM 0 H LEU A 31 4.073 0.670 1.065 1.00 0.00 H new ATOM 0 HA LEU A 31 5.344 1.002 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.410 2.442 1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.430 2.960 -0.100 1.00 0.00 H new ATOM 0 HG LEU A 31 3.421 2.728 -0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.355 5.169 -0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.961 4.326 1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.097 5.163 0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.752 4.234 -2.257 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.509 4.191 -1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.646 2.708 -2.453 1.00 0.00 H new ATOM 478 N GLU A 32 7.232 -0.053 1.038 1.00 0.00 N ATOM 479 CA GLU A 32 8.539 -0.612 1.363 1.00 0.00 C ATOM 480 C GLU A 32 8.743 -1.955 0.668 1.00 0.00 C ATOM 481 O GLU A 32 9.775 -2.192 0.039 1.00 0.00 O ATOM 482 CB GLU A 32 8.685 -0.780 2.876 1.00 0.00 C ATOM 483 CG GLU A 32 8.952 0.523 3.611 1.00 0.00 C ATOM 484 CD GLU A 32 10.385 0.994 3.462 1.00 0.00 C ATOM 485 OE1 GLU A 32 10.746 1.459 2.361 1.00 0.00 O ATOM 486 OE2 GLU A 32 11.147 0.896 4.447 1.00 0.00 O ATOM 0 H GLU A 32 6.552 -0.103 1.796 1.00 0.00 H new ATOM 0 HA GLU A 32 9.301 0.081 1.008 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.775 -1.231 3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.500 -1.475 3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.279 1.293 3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.725 0.392 4.669 1.00 0.00 H new ATOM 493 N THR A 33 7.752 -2.833 0.787 1.00 0.00 N ATOM 494 CA THR A 33 7.823 -4.153 0.174 1.00 0.00 C ATOM 495 C THR A 33 7.837 -4.053 -1.347 1.00 0.00 C ATOM 496 O THR A 33 8.474 -4.859 -2.027 1.00 0.00 O ATOM 497 CB THR A 33 6.639 -5.039 0.608 1.00 0.00 C ATOM 498 OG1 THR A 33 6.592 -5.128 2.036 1.00 0.00 O ATOM 499 CG2 THR A 33 6.759 -6.433 0.011 1.00 0.00 C ATOM 0 H THR A 33 6.890 -2.653 1.303 1.00 0.00 H new ATOM 0 HA THR A 33 8.753 -4.609 0.514 1.00 0.00 H new ATOM 0 HB THR A 33 5.719 -4.583 0.243 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.942 -5.812 2.300 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.912 -7.040 0.331 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.765 -6.364 -1.077 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.686 -6.895 0.350 1.00 0.00 H new ATOM 507 N CYS A 34 7.131 -3.059 -1.876 1.00 0.00 N ATOM 508 CA CYS A 34 7.062 -2.853 -3.318 1.00 0.00 C ATOM 509 C CYS A 34 8.291 -2.102 -3.820 1.00 0.00 C ATOM 510 O CYS A 34 8.958 -2.536 -4.758 1.00 0.00 O ATOM 511 CB CYS A 34 5.793 -2.082 -3.684 1.00 0.00 C ATOM 512 SG CYS A 34 4.287 -3.082 -3.655 1.00 0.00 S ATOM 0 H CYS A 34 6.599 -2.384 -1.328 1.00 0.00 H new ATOM 0 HA CYS A 34 7.035 -3.831 -3.799 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.676 -1.248 -2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.914 -1.656 -4.680 1.00 0.00 H new ATOM 0 HG CYS A 34 3.752 -3.027 -2.471 1.00 0.00 H new ATOM 518 N GLY A 35 8.585 -0.969 -3.187 1.00 0.00 N ATOM 519 CA GLY A 35 9.732 -0.174 -3.585 1.00 0.00 C ATOM 520 C GLY A 35 9.336 1.182 -4.135 1.00 0.00 C ATOM 521 O GLY A 35 9.671 1.521 -5.269 1.00 0.00 O ATOM 0 H GLY A 35 8.050 -0.589 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.390 -0.036 -2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.302 -0.716 -4.340 1.00 0.00 H new ATOM 525 N GLY A 36 8.618 1.959 -3.329 1.00 0.00 N ATOM 526 CA GLY A 36 8.185 3.275 -3.760 1.00 0.00 C ATOM 527 C GLY A 36 7.478 3.243 -5.101 1.00 0.00 C ATOM 528 O GLY A 36 7.700 4.109 -5.948 1.00 0.00 O ATOM 0 H GLY A 36 8.329 1.700 -2.386 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.516 3.698 -3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.050 3.936 -3.824 1.00 0.00 H new ATOM 532 N ASP A 37 6.627 2.242 -5.295 1.00 0.00 N ATOM 533 CA ASP A 37 5.885 2.100 -6.543 1.00 0.00 C ATOM 534 C ASP A 37 4.382 2.174 -6.293 1.00 0.00 C ATOM 535 O ASP A 37 3.692 1.153 -6.289 1.00 0.00 O ATOM 536 CB ASP A 37 6.238 0.776 -7.222 1.00 0.00 C ATOM 537 CG ASP A 37 7.499 0.872 -8.058 1.00 0.00 C ATOM 538 OD1 ASP A 37 7.869 2.000 -8.447 1.00 0.00 O ATOM 539 OD2 ASP A 37 8.117 -0.180 -8.321 1.00 0.00 O ATOM 0 H ASP A 37 6.433 1.517 -4.604 1.00 0.00 H new ATOM 0 HA ASP A 37 6.166 2.923 -7.200 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.367 0.005 -6.463 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.408 0.464 -7.856 1.00 0.00 H new ATOM 544 N LEU A 38 3.881 3.386 -6.083 1.00 0.00 N ATOM 545 CA LEU A 38 2.459 3.593 -5.832 1.00 0.00 C ATOM 546 C LEU A 38 1.616 2.598 -6.622 1.00 0.00 C ATOM 547 O LEU A 38 0.702 1.974 -6.081 1.00 0.00 O ATOM 548 CB LEU A 38 2.059 5.023 -6.199 1.00 0.00 C ATOM 549 CG LEU A 38 2.167 6.059 -5.079 1.00 0.00 C ATOM 550 CD1 LEU A 38 3.562 6.665 -5.046 1.00 0.00 C ATOM 551 CD2 LEU A 38 1.115 7.145 -5.254 1.00 0.00 C ATOM 0 H LEU A 38 4.438 4.240 -6.082 1.00 0.00 H new ATOM 0 HA LEU A 38 2.276 3.433 -4.770 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.682 5.351 -7.031 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.030 5.010 -6.557 1.00 0.00 H new ATOM 0 HG LEU A 38 1.988 5.558 -4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.621 7.400 -4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.296 5.878 -4.872 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.770 7.151 -5.999 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.207 7.873 -4.448 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.262 7.643 -6.212 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.122 6.697 -5.227 1.00 0.00 H new ATOM 563 N LYS A 39 1.929 2.452 -7.905 1.00 0.00 N ATOM 564 CA LYS A 39 1.203 1.530 -8.770 1.00 0.00 C ATOM 565 C LYS A 39 1.166 0.130 -8.165 1.00 0.00 C ATOM 566 O LYS A 39 0.094 -0.412 -7.899 1.00 0.00 O ATOM 567 CB LYS A 39 1.851 1.481 -10.156 1.00 0.00 C ATOM 568 CG LYS A 39 1.150 0.543 -11.122 1.00 0.00 C ATOM 569 CD LYS A 39 1.755 0.621 -12.514 1.00 0.00 C ATOM 570 CE LYS A 39 1.212 -0.472 -13.421 1.00 0.00 C ATOM 571 NZ LYS A 39 1.791 -1.804 -13.093 1.00 0.00 N ATOM 0 H LYS A 39 2.681 2.961 -8.369 1.00 0.00 H new ATOM 0 HA LYS A 39 0.179 1.892 -8.866 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.859 2.485 -10.580 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.891 1.171 -10.051 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.218 -0.480 -10.751 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.090 0.794 -11.170 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.541 1.597 -12.950 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.839 0.533 -12.446 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.127 -0.515 -13.328 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.434 -0.226 -14.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.475 -2.502 -13.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.829 -1.744 -13.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.474 -2.097 -12.147 1.00 0.00 H new ATOM 585 N GLN A 40 2.344 -0.447 -7.949 1.00 0.00 N ATOM 586 CA GLN A 40 2.445 -1.783 -7.374 1.00 0.00 C ATOM 587 C GLN A 40 1.815 -1.828 -5.986 1.00 0.00 C ATOM 588 O GLN A 40 1.017 -2.714 -5.683 1.00 0.00 O ATOM 589 CB GLN A 40 3.909 -2.219 -7.297 1.00 0.00 C ATOM 590 CG GLN A 40 4.421 -2.862 -8.576 1.00 0.00 C ATOM 591 CD GLN A 40 4.107 -4.343 -8.651 1.00 0.00 C ATOM 592 OE1 GLN A 40 4.725 -5.155 -7.962 1.00 0.00 O ATOM 593 NE2 GLN A 40 3.143 -4.703 -9.490 1.00 0.00 N ATOM 0 H GLN A 40 3.241 -0.011 -8.163 1.00 0.00 H new ATOM 0 HA GLN A 40 1.902 -2.471 -8.022 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.526 -1.351 -7.064 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.027 -2.924 -6.474 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.978 -2.357 -9.434 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.500 -2.719 -8.643 1.00 0.00 H new ATOM 0 HE21 GLN A 40 2.657 -3.996 -10.042 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.889 -5.686 -9.583 1.00 0.00 H new ATOM 602 N ALA A 41 2.180 -0.865 -5.145 1.00 0.00 N ATOM 603 CA ALA A 41 1.649 -0.793 -3.789 1.00 0.00 C ATOM 604 C ALA A 41 0.206 -1.282 -3.738 1.00 0.00 C ATOM 605 O ALA A 41 -0.150 -2.108 -2.898 1.00 0.00 O ATOM 606 CB ALA A 41 1.746 0.629 -3.259 1.00 0.00 C ATOM 0 H ALA A 41 2.841 -0.124 -5.379 1.00 0.00 H new ATOM 0 HA ALA A 41 2.249 -1.446 -3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.346 0.668 -2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.790 0.943 -3.249 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.172 1.297 -3.901 1.00 0.00 H new ATOM 612 N GLU A 42 -0.622 -0.765 -4.641 1.00 0.00 N ATOM 613 CA GLU A 42 -2.027 -1.149 -4.696 1.00 0.00 C ATOM 614 C GLU A 42 -2.173 -2.656 -4.886 1.00 0.00 C ATOM 615 O GLU A 42 -2.877 -3.322 -4.126 1.00 0.00 O ATOM 616 CB GLU A 42 -2.736 -0.410 -5.833 1.00 0.00 C ATOM 617 CG GLU A 42 -4.118 -0.958 -6.147 1.00 0.00 C ATOM 618 CD GLU A 42 -4.070 -2.200 -7.015 1.00 0.00 C ATOM 619 OE1 GLU A 42 -3.850 -2.062 -8.236 1.00 0.00 O ATOM 620 OE2 GLU A 42 -4.252 -3.311 -6.473 1.00 0.00 O ATOM 0 H GLU A 42 -0.344 -0.080 -5.344 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.489 -0.874 -3.748 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.824 0.644 -5.571 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.120 -0.465 -6.731 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.633 -1.191 -5.215 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.704 -0.189 -6.651 1.00 0.00 H new ATOM 627 N ILE A 43 -1.504 -3.185 -5.904 1.00 0.00 N ATOM 628 CA ILE A 43 -1.558 -4.613 -6.193 1.00 0.00 C ATOM 629 C ILE A 43 -1.184 -5.437 -4.966 1.00 0.00 C ATOM 630 O ILE A 43 -1.798 -6.468 -4.688 1.00 0.00 O ATOM 631 CB ILE A 43 -0.619 -4.988 -7.355 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.012 -4.228 -8.623 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.651 -6.489 -7.599 1.00 0.00 C ATOM 634 CD1 ILE A 43 0.138 -4.017 -9.583 1.00 0.00 C ATOM 0 H ILE A 43 -0.918 -2.647 -6.543 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.585 -4.838 -6.479 1.00 0.00 H new ATOM 0 HB ILE A 43 0.399 -4.705 -7.086 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.805 -4.775 -9.133 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.423 -3.258 -8.343 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.018 -6.738 -8.423 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.327 -7.011 -6.699 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.666 -6.795 -7.850 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.214 -3.472 -10.459 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.923 -3.443 -9.090 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.535 -4.984 -9.893 1.00 0.00 H new ATOM 646 N TRP A 44 -0.176 -4.976 -4.235 1.00 0.00 N ATOM 647 CA TRP A 44 0.278 -5.670 -3.035 1.00 0.00 C ATOM 648 C TRP A 44 -0.764 -5.579 -1.926 1.00 0.00 C ATOM 649 O TRP A 44 -1.218 -6.597 -1.403 1.00 0.00 O ATOM 650 CB TRP A 44 1.606 -5.082 -2.554 1.00 0.00 C ATOM 651 CG TRP A 44 2.234 -5.867 -1.442 1.00 0.00 C ATOM 652 CD1 TRP A 44 3.047 -6.957 -1.566 1.00 0.00 C ATOM 653 CD2 TRP A 44 2.099 -5.622 -0.038 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.425 -7.406 -0.323 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.858 -6.603 0.631 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.413 -4.669 0.720 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.947 -6.656 2.019 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.502 -4.724 2.098 1.00 0.00 C ATOM 659 CH2 TRP A 44 2.265 -5.711 2.736 1.00 0.00 C ATOM 0 H TRP A 44 0.343 -4.125 -4.452 1.00 0.00 H new ATOM 0 HA TRP A 44 0.423 -6.721 -3.285 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.300 -5.035 -3.393 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.442 -4.058 -2.219 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.349 -7.401 -2.503 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.030 -8.207 -0.141 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.824 -3.903 0.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.534 -7.416 2.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.974 -3.994 2.693 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.316 -5.726 3.815 1.00 0.00 H new ATOM 670 N LEU A 45 -1.139 -4.355 -1.572 1.00 0.00 N ATOM 671 CA LEU A 45 -2.129 -4.132 -0.524 1.00 0.00 C ATOM 672 C LEU A 45 -3.362 -5.003 -0.745 1.00 0.00 C ATOM 673 O LEU A 45 -3.726 -5.810 0.110 1.00 0.00 O ATOM 674 CB LEU A 45 -2.534 -2.657 -0.483 1.00 0.00 C ATOM 675 CG LEU A 45 -1.578 -1.719 0.255 1.00 0.00 C ATOM 676 CD1 LEU A 45 -1.937 -0.267 -0.019 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.601 -2.003 1.750 1.00 0.00 C ATOM 0 H LEU A 45 -0.773 -3.502 -1.995 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.679 -4.406 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.641 -2.302 -1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.516 -2.583 -0.016 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.568 -1.898 -0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.246 0.386 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.868 -0.071 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.954 -0.073 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.915 -1.326 2.259 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.610 -1.853 2.133 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.294 -3.033 1.929 1.00 0.00 H new ATOM 689 N HIS A 46 -3.999 -4.835 -1.900 1.00 0.00 N ATOM 690 CA HIS A 46 -5.190 -5.608 -2.235 1.00 0.00 C ATOM 691 C HIS A 46 -4.923 -7.104 -2.097 1.00 0.00 C ATOM 692 O HIS A 46 -5.668 -7.820 -1.427 1.00 0.00 O ATOM 693 CB HIS A 46 -5.647 -5.289 -3.658 1.00 0.00 C ATOM 694 CG HIS A 46 -6.409 -4.005 -3.769 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.976 -3.370 -2.684 1.00 0.00 N ATOM 696 CD2 HIS A 46 -6.696 -3.235 -4.845 1.00 0.00 C ATOM 697 CE1 HIS A 46 -7.579 -2.266 -3.087 1.00 0.00 C ATOM 698 NE2 HIS A 46 -7.424 -2.161 -4.395 1.00 0.00 N ATOM 0 H HIS A 46 -3.711 -4.171 -2.619 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.981 -5.332 -1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.774 -5.241 -4.309 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.271 -6.105 -4.022 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.406 -3.429 -5.867 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.108 -1.568 -2.455 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.786 -1.405 -4.976 1.00 0.00 H new ATOM 707 N LYS A 47 -3.855 -7.571 -2.735 1.00 0.00 N ATOM 708 CA LYS A 47 -3.488 -8.981 -2.685 1.00 0.00 C ATOM 709 C LYS A 47 -3.443 -9.480 -1.244 1.00 0.00 C ATOM 710 O LYS A 47 -3.873 -10.595 -0.950 1.00 0.00 O ATOM 711 CB LYS A 47 -2.130 -9.201 -3.354 1.00 0.00 C ATOM 712 CG LYS A 47 -2.222 -9.461 -4.847 1.00 0.00 C ATOM 713 CD LYS A 47 -0.873 -9.841 -5.432 1.00 0.00 C ATOM 714 CE LYS A 47 -0.993 -10.253 -6.891 1.00 0.00 C ATOM 715 NZ LYS A 47 -1.395 -11.680 -7.033 1.00 0.00 N ATOM 0 H LYS A 47 -3.228 -6.992 -3.294 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.247 -9.547 -3.225 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.505 -8.324 -3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.632 -10.045 -2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.939 -10.261 -5.034 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.599 -8.570 -5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.188 -8.998 -5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.443 -10.660 -4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.726 -9.618 -7.389 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.039 -10.093 -7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.466 -11.922 -8.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.683 -12.288 -6.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.317 -11.828 -6.576 1.00 0.00 H new ATOM 729 N GLU A 48 -2.922 -8.646 -0.349 1.00 0.00 N ATOM 730 CA GLU A 48 -2.822 -9.004 1.061 1.00 0.00 C ATOM 731 C GLU A 48 -4.196 -8.987 1.725 1.00 0.00 C ATOM 732 O GLU A 48 -4.508 -9.843 2.552 1.00 0.00 O ATOM 733 CB GLU A 48 -1.880 -8.042 1.788 1.00 0.00 C ATOM 734 CG GLU A 48 -0.430 -8.495 1.789 1.00 0.00 C ATOM 735 CD GLU A 48 -0.234 -9.825 2.491 1.00 0.00 C ATOM 736 OE1 GLU A 48 -0.893 -10.050 3.528 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.577 -10.639 2.004 1.00 0.00 O ATOM 0 H GLU A 48 -2.563 -7.719 -0.575 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.419 -10.015 1.126 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.945 -7.060 1.319 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.217 -7.926 2.818 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.078 -8.576 0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.183 -7.737 2.277 1.00 0.00 H new ATOM 744 N ALA A 49 -5.013 -8.005 1.356 1.00 0.00 N ATOM 745 CA ALA A 49 -6.354 -7.877 1.914 1.00 0.00 C ATOM 746 C ALA A 49 -7.210 -9.091 1.570 1.00 0.00 C ATOM 747 O ALA A 49 -8.038 -9.524 2.371 1.00 0.00 O ATOM 748 CB ALA A 49 -7.015 -6.603 1.410 1.00 0.00 C ATOM 0 H ALA A 49 -4.770 -7.287 0.674 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.266 -7.823 2.999 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.016 -6.520 1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.420 -5.741 1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.083 -6.634 0.323 1.00 0.00 H new ATOM 754 N GLN A 50 -7.004 -9.635 0.375 1.00 0.00 N ATOM 755 CA GLN A 50 -7.759 -10.799 -0.074 1.00 0.00 C ATOM 756 C GLN A 50 -7.091 -12.091 0.384 1.00 0.00 C ATOM 757 O GLN A 50 -7.761 -13.035 0.802 1.00 0.00 O ATOM 758 CB GLN A 50 -7.891 -10.791 -1.598 1.00 0.00 C ATOM 759 CG GLN A 50 -8.055 -12.176 -2.202 1.00 0.00 C ATOM 760 CD GLN A 50 -8.850 -12.160 -3.493 1.00 0.00 C ATOM 761 OE1 GLN A 50 -10.014 -11.760 -3.513 1.00 0.00 O ATOM 762 NE2 GLN A 50 -8.223 -12.594 -4.580 1.00 0.00 N ATOM 0 H GLN A 50 -6.321 -9.289 -0.299 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.753 -10.749 0.370 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.748 -10.178 -1.877 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.008 -10.318 -2.028 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.071 -12.604 -2.391 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.552 -12.826 -1.482 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.257 -12.917 -4.517 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.707 -12.605 -5.478 1.00 0.00 H new ATOM 771 N LYS A 51 -5.765 -12.128 0.300 1.00 0.00 N ATOM 772 CA LYS A 51 -5.005 -13.303 0.707 1.00 0.00 C ATOM 773 C LYS A 51 -5.180 -13.577 2.197 1.00 0.00 C ATOM 774 O LYS A 51 -5.551 -14.681 2.595 1.00 0.00 O ATOM 775 CB LYS A 51 -3.521 -13.113 0.383 1.00 0.00 C ATOM 776 CG LYS A 51 -3.170 -13.415 -1.063 1.00 0.00 C ATOM 777 CD LYS A 51 -1.934 -12.651 -1.508 1.00 0.00 C ATOM 778 CE LYS A 51 -0.658 -13.387 -1.131 1.00 0.00 C ATOM 779 NZ LYS A 51 -0.311 -14.441 -2.124 1.00 0.00 N ATOM 0 H LYS A 51 -5.195 -11.357 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.386 -14.160 0.152 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.237 -12.085 0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.930 -13.758 1.034 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.000 -14.485 -1.181 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.011 -13.153 -1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.965 -12.504 -2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.933 -11.661 -1.051 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.163 -12.674 -1.056 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.778 -13.840 -0.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.565 -14.919 -1.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.083 -15.135 -2.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.172 -14.006 -3.058 1.00 0.00 H new ATOM 793 N GLU A 52 -4.913 -12.564 3.015 1.00 0.00 N ATOM 794 CA GLU A 52 -5.042 -12.697 4.462 1.00 0.00 C ATOM 795 C GLU A 52 -6.496 -12.536 4.895 1.00 0.00 C ATOM 796 O GLU A 52 -7.047 -13.389 5.590 1.00 0.00 O ATOM 797 CB GLU A 52 -4.169 -11.659 5.172 1.00 0.00 C ATOM 798 CG GLU A 52 -2.685 -11.817 4.889 1.00 0.00 C ATOM 799 CD GLU A 52 -2.074 -12.999 5.617 1.00 0.00 C ATOM 800 OE1 GLU A 52 -2.247 -13.090 6.850 1.00 0.00 O ATOM 801 OE2 GLU A 52 -1.423 -13.832 4.953 1.00 0.00 O ATOM 0 H GLU A 52 -4.606 -11.643 2.701 1.00 0.00 H new ATOM 0 HA GLU A 52 -4.706 -13.696 4.741 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.484 -10.661 4.867 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.335 -11.731 6.247 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.535 -11.939 3.816 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.164 -10.906 5.183 1.00 0.00 H new ATOM 808 N GLY A 53 -7.113 -11.434 4.479 1.00 0.00 N ATOM 809 CA GLY A 53 -8.497 -11.180 4.834 1.00 0.00 C ATOM 810 C GLY A 53 -8.635 -10.124 5.913 1.00 0.00 C ATOM 811 O GLY A 53 -8.778 -10.448 7.092 1.00 0.00 O ATOM 0 H GLY A 53 -6.679 -10.713 3.903 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.044 -10.862 3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.957 -12.107 5.176 1.00 0.00 H new